ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate

C14H21N3O3 — CID 51419312

IUPACethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C14H21N3O3/c1-2-20-14(19)12-4-3-7-17(10-12)13(18)5-8-16-9-6-15-11-16/h6,9,11-12H,2-5,7-8,10H2,1H3/t12-/m0/s1
InChIKeyXSAWIKFRNCEWAB-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.07
Rot. Bonds5

About ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate

ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate (PubChem CID 51419312) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate
PubChem CID51419312
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C14H21N3O3/c1-2-20-14(19)12-4-3-7-17(10-12)13(18)5-8-16-9-6-15-11-16/h6,9,11-12H,2-5,7-8,10H2,1H3/t12-/m0/s1
InChIKeyXSAWIKFRNCEWAB-LBPRGKRZSA-N
XLogP1.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate (CID 51419312) is ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CCn2ccnc2)C1.
What is the InChIKey of ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate?
The InChIKey is XSAWIKFRNCEWAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-20-14(19)12-4-3-7-17(10-12)13(18)5-8-16-9-6-15-11-16/h6,9,11-12H,2-5,7-8,10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 51419312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).